tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C22H29N5O4S — CID 164752417

About tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164752417) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 164752417
• Molecular Formula: C22H29N5O4S
• Molecular Weight: 459.57 g/mol
• Exact Mass: 459.19
• IUPAC Name: tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• SMILES: Cc1csc(C2CCCCN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)n1
• InChI: InChI=1S/C22H29N5O4S/c1-13-10-15(11-23-17(13)26-21(30)31-22(3,4)5)25-18(28)20(29)27-9-7-6-8-16(27)19-24-14(2)12-32-19/h10-12,16H,6-9H2,1-5H3,(H,25,28)(H,23,26,30)
• InChIKey: SSEZMNNLESUUQK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.57
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 164752417) is tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is Cc1csc(C2CCCCN2C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C)c2)n1.

What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The InChIKey is SSEZMNNLESUUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-13-10-15(11-23-17(13)26-21(30)31-22(3,4)5)25-18(28)20(29)27-9-7-6-8-16(27)19-24-14(2)12-32-19/h10-12,16H,6-9H2,1-5H3,(H,25,28)(H,23,26,30).

What are the key properties of tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 459.57 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164752417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).